Related papers: GW100: A Slater Type Orbital Perspective
The QM9 dataset [Scientific Data, Vol. 1, 140022 (2014)] became a standard dataset to benchmark machine learning methods, especially on molecular graphs. It contains geometries as well as multiple computed molecular properties of 133,885…
We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…
To determine the properties of the ionized gas at the edge of the CMZ near Sgr E we observed a small portion of the edge of the CMZ near Sgr E with spectrally resolved [C II] 158 micron and [N II] 205 micron fine structure lines at six…
Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [S. Grimme, J. Chem. Phys. \textbf{138}, 244104 (2013)], we describe a simplified approach to excited state calculations within the GW approximation to the…
Recently, the $GW$ approach has emerged as a valuable tool for computing deep core-level binding energies as measured in X-ray photoemission spectroscopy. However, $GW$ fails to accurately predict shake-up satellite features, which arise…
We perform a molecular (CO and CN) line observation using IRAM 30m telescope toward two small regions near the western edge of supernova remnant (SNR) W50/SS433. CO observation reveals spatial correspondence of two molecular clumps at the…
We present cosmological constraints based on the cosmic microwave background (CMB) lensing potential power spectrum measurement from the recent 500 deg$^2$ SPTpol survey, the most precise CMB lensing measurement from the ground to date. We…
We performed a detailed analysis of the process $e^+e^-\to \ell \nu q\bar{q}'$ to determine its sensitivity to anomalous trilinear gauge boson couplings of the $WW\gamma$ and $WWZ$ vertices and how the sensitivity varies with energy and…
We discuss a variational calculation for nuclear shell-model calculations and propose a new procedure for the energy-variance extrapolation (EVE) method using a sequence of the approximated wave functions obtained by the variational…
We present results from a program of optical spectroscopy for 23 nearby galaxy emission-line nuclei. This investigation takes advantage of the spatial resolution of the Hubble Space Telescope to study the structure and energetics of the…
The low-temperature excitations in the magnetic Keplerate molecule Fe30 as calculated by linear spin-wave theory (SWT), modified linear SWT, and spin-level mean-field theory (SLMFT) are compared to the recent inelastic neutron scattering…
In this paper we present results of ab-initio calculations for the beryllium dimer with basis set of Slater-type orbitals (STOs). Nonrelativistic interaction energy of the system is determined using the frozen-core full configuration…
The $GW$ approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors, including a favorable scaling and relatively good…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Orientation dependent electronic properties of wurtzite zinc oxide nanorods are characterized by aloof beam electron energy-loss spectroscopy (EELS) carried out in a scanning transmission electron microscope (STEM). The two key crystal…
We perform detailed calculations of electroweak radiative corrections to parity violating lepton scattering with a proton target up to quadratic and reducible two-loop level using a covariant approach. Our numerical results are presented at…
We present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulations. We compare a sequential and global optimization of spin…
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…
Extreme high-synchrotron peaked blazars (EHSPs) are rare high-energy sources characterised by synchrotron peaks beyond 10$^{17}$ Hz in their spectral energy distributions (SEDs). Their extreme properties challenge conventional blazar…
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…